N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

C35H38F2N4O5S — CID 155278744

IUPACN-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESCc1c(S(=O)(=O)NC2C(C)CCC2CC(C)(O)c2cc(-c3ccccc3)on2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCCC=C2
InChIInChI=1S/C35H38F2N4O5S/c1-21-13-14-24(20-35(3,43)30-19-29(46-39-30)23-10-6-4-7-11-23)31(21)40-47(44,45)33-22(2)32(41-17-9-5-8-12-28(33)41)34(42)38-25-15-16-26(36)27(37)18-25/h4,6-8,10-12,15-16,18-19,21,24,31,40,43H,5,9,13-14,17,20H2,1-3H3,(H,38,42)
InChIKeyQXOAVVJDVLLGDW-UHFFFAOYSA-N
MW664.78 g/mol
LogP6.78
Rot. Bonds9

About N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 155278744) has the molecular formula C35H38F2N4O5S and a molecular weight of 664.78 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID155278744
Molecular FormulaC35H38F2N4O5S
Molecular Weight664.78 g/mol
Exact Mass664.25
IUPAC NameN-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESCc1c(S(=O)(=O)NC2C(C)CCC2CC(C)(O)c2cc(-c3ccccc3)on2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCCC=C2
InChIInChI=1S/C35H38F2N4O5S/c1-21-13-14-24(20-35(3,43)30-19-29(46-39-30)23-10-6-4-7-11-23)31(21)40-47(44,45)33-22(2)32(41-17-9-5-8-12-28(33)41)34(42)38-25-15-16-26(36)27(37)18-25/h4,6-8,10-12,15-16,18-19,21,24,31,40,43H,5,9,13-14,17,20H2,1-3H3,(H,38,42)
InChIKeyQXOAVVJDVLLGDW-UHFFFAOYSA-N
XLogP6.78
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.78
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Related Compounds

N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496202
N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide
CID 146496155
2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496196
2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 155278848
N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496255
N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496203
2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496096
N-(3-cyano-4-fluorophenyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide
CID 155278812
2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6-dihydroindolizine-3-carboxamide
CID 146496059
2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide
CID 146496435
N-(3,4-difluorophenyl)-3-fluoro-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336930
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 41417441

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (CID 155278744) is N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is Cc1c(S(=O)(=O)NC2C(C)CCC2CC(C)(O)c2cc(-c3ccccc3)on2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCCC=C2.
What is the InChIKey of N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is QXOAVVJDVLLGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N4O5S/c1-21-13-14-24(20-35(3,43)30-19-29(46-39-30)23-10-6-4-7-11-23)31(21)40-47(44,45)33-22(2)32(41-17-9-5-8-12-28(33)41)34(42)38-25-15-16-26(36)27(37)18-25/h4,6-8,10-12,15-16,18-19,21,24,31,40,43H,5,9,13-14,17,20H2,1-3H3,(H,38,42).
What are the key properties of N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 664.78 g/mol, XLogP of 6.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 155278744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).